4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C40H34F3N7O4RuS2 — CID 140648732

About 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140648732) has the molecular formula C40H34F3N7O4RuS2 and a molecular weight of 898.95 g/mol. Its IUPAC name is 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140648732
• Molecular Formula: C40H34F3N7O4RuS2
• Molecular Weight: 898.95 g/mol
• Exact Mass: 899.11
• IUPAC Name: 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1sc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2c1OCCO2.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C23H23F3N3O2S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-18-21-22(31-12-11-30-21)19(32-18)8-7-15-9-10-27-16(13-15)17-14-20(29-28-17)23(24,25)26;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-10,13-14H,2-6,11-12H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+
• InChIKey: UOESDVIWHRXKHT-SYVONOGFSA-N
• XLogP: 9.81
• TPSA: 156.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.95
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140648732) is 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCCc1sc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2c1OCCO2.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is UOESDVIWHRXKHT-SYVONOGFSA-N. The full InChI is InChI=1S/C23H23F3N3O2S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-18-21-22(31-12-11-30-21)19(32-18)8-7-15-9-10-27-16(13-15)17-14-20(29-28-17)23(24,25)26;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-10,13-14H,2-6,11-12H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;.

What are the key properties of 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 898.95 g/mol, XLogP of 9.81, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140648732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).